6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine

C11H11ClN4O2S — CID 107361032

IUPAC6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(-c2sccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O2S/c1-2-4-13-11-9(16(17)18)8(14-6-15-11)10-7(12)3-5-19-10/h3,5-6H,2,4H2,1H3,(H,13,14,15)
InChIKeyBCQJXQITEQYUTC-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.59
Rot. Bonds5

About 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine

6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 107361032) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID107361032
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.75 g/mol
Exact Mass298.03
IUPAC Name6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(-c2sccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O2S/c1-2-4-13-11-9(16(17)18)8(14-6-15-11)10-7(12)3-5-19-10/h3,5-6H,2,4H2,1H3,(H,13,14,15)
InChIKeyBCQJXQITEQYUTC-UHFFFAOYSA-N
XLogP3.59
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 105396181
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
6-(3-fluoro-4-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 115502718
4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384196
3,5-dichloro-6-(3-chlorothiophen-2-yl)-N-propylpyridin-2-amine
CID 107361146
6-(3-fluoro-5-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 79691420
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine (CID 107361032) is 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(-c2sccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is BCQJXQITEQYUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-2-4-13-11-9(16(17)18)8(14-6-15-11)10-7(12)3-5-19-10/h3,5-6H,2,4H2,1H3,(H,13,14,15).
What are the key properties of 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine?
6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 298.75 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 107361032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).